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CCDC and IUCr collaborate to streamline Crystallographic Data Deposition into the Cambridge Structural Database -

The Cambridge Crystallographic Data Centre (CCDC) has announced a new collaboration with the International Union of Crystallography (IUCr) to integrate checkCIF data validation into the Cambridge Structural Database (CSD) deposition process. The Crystallographic Information Framework (CIF), maintained by the IUCr, is the standard format used worldwide for representing crystallographic information. Combining checkCIF with deposition into the CSD has huge benefits for the scientific community, by further streamlining the workflows for crystallographers, authors, referees and publishers.

Crystallographic data deposition is now even faster and easier as CIF syntax, cell and geometry details, space group symmetry, anisotropic displacement parameters and structure factors can be checked automatically during the CSD deposition process rather than in two separate steps. Depositors can be confident in the integrity of their data with immediate access to both the edited CIF file and the embedded validation report, and reviewers and publishers can read the checkCIF report alongside the deposited data to aid peer review of submitted papers.

Journals that publish small-molecule crystal structures require authors to submit their crystallographic data files to the IUCr's checkCIF system for validation, followed by deposition of the data with the CCDC prior to publication. Over 60,000 crystal structures are deposited annually into the CSD and collaborations with all of the key publishers ensure that structures are available for community access as soon as they are published. CheckCIF is used to make around 1.2 million data integrity checks per year and the resulting report is a mandatory requirement for publication in a number of journals.


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